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CHEBI:62458 - sophoradiol

ChEBI IDCHEBI:62458
ChEBI Namesophoradiol
Stars
DefinitionA pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3β and 22β positions and containing a double bond between positions 12 and 13.
Last Modified17 November 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC30H50O2
Net Charge0
Average Mass442.728
Monoisotopic Mass442.38108
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)C[C@@H](O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
InChIKeyZEGUWBQDYDXBNS-FVFJQADASA-N
ChEBI Ontology
Outgoing Relation(s)
sophoradiol (CHEBI:62458) has parent hydride oleanane (CHEBI:36481)
sophoradiol (CHEBI:62458) is a pentacyclic triterpenoid (CHEBI:25872)
sophoradiol (CHEBI:62458) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
olean-12-ene-3β,22β-diol
Synonym  Source
(3β,22β)-olean-12-ene-3,22-diolIUPAC
UniProt Name  Source
sophoradiolUniProt
Manual XrefsDatabases
CPD-7609MetaCyc
Registry NumbersSources
Reaxys:3039227Reaxys
CAS:6822-47-5ChemIDplus
Citations